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NCID-ZINC01728774 |
MMsINC code: MMs02352042 |
Type: Neutral Formula: C13H16N6O5
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Potential Energy Epot(MMFF94)=100.423 kcal/mol |
Physical Properties | ||||||
Molecular Weight: 336.308 g/mol | logS: -2.79675 | SlogP: -0.5731 | Reactive groups: 0 | |||
Topological Properties | ||||||
Globularity: 0.154561 | Sterimol/B1: 2.66534 | Sterimol/B2: 2.7821 | Sterimol/B3: 5.61771 | |||
Sterimol/B4: 8.17409 | Sterimol/L: 15.0473 | |||||
Surface and Volume Properties | ||||||
Accessible surface: 537.799 | Positive charged surface: 379.31 | Negative charged surface: 158.489 | Volume: 280.375 | |||
Hydrophobic surface: 203.142 | Hydrophilic surface: 334.657 | |||||
Pharmacophoric Properties | ||||||
Hydrogen bond donors: 3 | Hydrogen bond acceptors: 8 | Acid groups: 0 | Basic groups: 0 | |||
Chiral centers: 4 | ||||||
Drug- and Lead-like Properties | ||||||
Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 |
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